2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane

C12H12FNO2S — CID 23534256

IUPAC2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(N=C=S)c(F)c2)OC1
InChIInChI=1S/C12H12FNO2S/c1-8-5-15-12(16-6-8)9-2-3-11(14-7-17)10(13)4-9/h2-4,8,12H,5-6H2,1H3
InChIKeyBLHFWVLBXVQZDC-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.24
Rot. Bonds2

About 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane

2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane (PubChem CID 23534256) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane
PubChem CID23534256
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(N=C=S)c(F)c2)OC1
InChIInChI=1S/C12H12FNO2S/c1-8-5-15-12(16-6-8)9-2-3-11(14-7-17)10(13)4-9/h2-4,8,12H,5-6H2,1H3
InChIKeyBLHFWVLBXVQZDC-UHFFFAOYSA-N
XLogP3.24
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 142237279
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
1,5-difluoro-2-isothiocyanato-4-methylbenzene
CID 89172326
2-[4-(2,3-difluorophenyl)phenyl]-5-methyl-1,3-dioxane
CID 145258461
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
CID 144548674
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
4-(1,3-dioxolan-2-yl)-2-fluorophenol
CID 18443673
2,5-difluoro-3-isothiocyanato-6-[4-(4-methylcyclohexyl)phenyl]pyridine
CID 164525944
2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane
CID 144978945
2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
CID 91220627

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane?
The IUPAC name of 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane (CID 23534256) is 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane?
The canonical SMILES for 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane is CC1COC(c2ccc(N=C=S)c(F)c2)OC1.
What is the InChIKey of 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane?
The InChIKey is BLHFWVLBXVQZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-8-5-15-12(16-6-8)9-2-3-11(14-7-17)10(13)4-9/h2-4,8,12H,5-6H2,1H3.
What are the key properties of 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane?
2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane has a molecular weight of 253.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-isothiocyanatophenyl)-5-methyl-1,3-dioxane is sourced from PubChem (CID 23534256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).